N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-pyridin-3-ylbutanamide

C18H20N2O3 — CID 110606610

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-4-pyridin-3-ylbutanamide
SMILESO=C(CCCc1cccnc1)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H20N2O3/c21-18(5-1-3-15-4-2-9-19-12-15)20-10-8-14-6-7-16-17(11-14)23-13-22-16/h2,4,6-7,9,11-12H,1,3,5,8,10,13H2,(H,20,21)
InChIKeyNIGOIAOFNBBKOA-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.49
Rot. Bonds7

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-pyridin-3-ylbutanamide

N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-pyridin-3-ylbutanamide (PubChem CID 110606610) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-pyridin-3-ylbutanamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-4-pyridin-3-ylbutanamide
PubChem CID110606610
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-4-pyridin-3-ylbutanamide
SMILESO=C(CCCc1cccnc1)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H20N2O3/c21-18(5-1-3-15-4-2-9-19-12-15)20-10-8-14-6-7-16-17(11-14)23-13-22-16/h2,4,6-7,9,11-12H,1,3,5,8,10,13H2,(H,20,21)
InChIKeyNIGOIAOFNBBKOA-UHFFFAOYSA-N
XLogP2.49
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pyridin-3-ylpropanamide
CID 18117902
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(1H-pyrazol-4-yl)butanamide
CID 72848010
N-(2-phenylethyl)-4-pyridin-3-ylbutanamide
CID 110410890
N-[2-(1,3-benzodioxol-5-yl)ethyl]pyridine-3-carboxamide
CID 861830
N-[2-(3-chlorophenyl)ethyl]-4-pyridin-3-ylbutanamide
CID 110416616
2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 47350006
N-[2-(2-hydroxyphenyl)ethyl]-4-pyridin-3-ylbutanamide
CID 110614904
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-4-oxo-4-pyridin-3-ylbutanamide
CID 110633693
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-thiophen-2-ylpentanamide
CID 110615618
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-sulfanylacetamide
CID 115167361
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-pyrazolidin-4-ylbutanamide
CID 134127537
N-[3-(dimethylamino)propyl]-4-pyridin-3-ylbutanamide
CID 110408294

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-pyridin-3-ylbutanamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-pyridin-3-ylbutanamide (CID 110606610) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-pyridin-3-ylbutanamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-pyridin-3-ylbutanamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-pyridin-3-ylbutanamide is O=C(CCCc1cccnc1)NCCc1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-pyridin-3-ylbutanamide?
The InChIKey is NIGOIAOFNBBKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c21-18(5-1-3-15-4-2-9-19-12-15)20-10-8-14-6-7-16-17(11-14)23-13-22-16/h2,4,6-7,9,11-12H,1,3,5,8,10,13H2,(H,20,21).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-pyridin-3-ylbutanamide?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-pyridin-3-ylbutanamide has a molecular weight of 312.37 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-pyridin-3-ylbutanamide is sourced from PubChem (CID 110606610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).